(2S,5S)-1-benzyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole

C19H16N2O2S2 — CID 10547012

IUPAC(2S,5S)-1-benzyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole
SMILESO=[N+]([O-])C1=C[C@@H](c2cccs2)N(Cc2ccccc2)[C@@H]1c1cccs1
InChIInChI=1S/C19H16N2O2S2/c22-21(23)16-12-15(17-8-4-10-24-17)20(13-14-6-2-1-3-7-14)19(16)18-9-5-11-25-18/h1-12,15,19H,13H2/t15-,19-/m0/s1
InChIKeyQUVVHNDKECYGGO-KXBFYZLASA-N
MW368.48 g/mol
LogP5.27
Rot. Bonds5

About (2S,5S)-1-benzyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole

(2S,5S)-1-benzyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole (PubChem CID 10547012) has the molecular formula C19H16N2O2S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (2S,5S)-1-benzyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole.

Molecular Properties

Compound Name(2S,5S)-1-benzyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole
PubChem CID10547012
Molecular FormulaC19H16N2O2S2
Molecular Weight368.48 g/mol
Exact Mass368.07
IUPAC Name(2S,5S)-1-benzyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole
SMILESO=[N+]([O-])C1=C[C@@H](c2cccs2)N(Cc2ccccc2)[C@@H]1c1cccs1
InChIInChI=1S/C19H16N2O2S2/c22-21(23)16-12-15(17-8-4-10-24-17)20(13-14-6-2-1-3-7-14)19(16)18-9-5-11-25-18/h1-12,15,19H,13H2/t15-,19-/m0/s1
InChIKeyQUVVHNDKECYGGO-KXBFYZLASA-N
XLogP5.27
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S)-N,N-dimethyl-3-nitro-2-phenyl-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine
CID 15518926
6-(2-nitro-2-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 87845534
N-benzyl-2-nitroso-N-(thiophen-2-ylmethyl)propan-1-amine
CID 91286285
(2S)-3-methyl-4-[2-(4-nitrophenyl)ethyl]-2-thiophen-2-yl-2H-1,3-thiazole
CID 175870681
1-[(4-Nitrophenyl)methyl]-4-(thiophen-2-ylmethyl)piperazine
CID 8720447
(2S,3R,4S,5S)-N,1-dibenzyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine
CID 10528558
(2S,5S)-1-methyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole
CID 10541695
(2S,5S)-1-butyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole
CID 10544727
1-[(E)-2-(5-nitrothiophen-2-yl)-1-phenylethenyl]pyrrolidine
CID 11098613
(2S,3R,4S)-N,N-dimethyl-2-(4-methylphenyl)-3-nitro-6-thiophen-2-yl-3,4-dihydro-2H-thiopyran-4-amine
CID 15518927
1-[(4-Nitrophenyl)methyl]-2-thiophen-2-ylpyrrolidine
CID 16567695
1-[1-(3-Nitrophenyl)ethyl]-2-thiophen-2-ylpyrrolidine
CID 24648773

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-benzyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole?
The IUPAC name of (2S,5S)-1-benzyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole (CID 10547012) is (2S,5S)-1-benzyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole.
What is the SMILES notation for (2S,5S)-1-benzyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole?
The canonical SMILES for (2S,5S)-1-benzyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole is O=[N+]([O-])C1=C[C@@H](c2cccs2)N(Cc2ccccc2)[C@@H]1c1cccs1.
What is the InChIKey of (2S,5S)-1-benzyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole?
The InChIKey is QUVVHNDKECYGGO-KXBFYZLASA-N. The full InChI is InChI=1S/C19H16N2O2S2/c22-21(23)16-12-15(17-8-4-10-24-17)20(13-14-6-2-1-3-7-14)19(16)18-9-5-11-25-18/h1-12,15,19H,13H2/t15-,19-/m0/s1.
What are the key properties of (2S,5S)-1-benzyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole?
(2S,5S)-1-benzyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole has a molecular weight of 368.48 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-benzyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole is sourced from PubChem (CID 10547012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).